7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid

C41H41FN10O4 — CID 171068362

IUPAC7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid
SMILESCc1nc(C(=O)O)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C41H41FN10O4/c1-24-34-37(47-35(46-24)39(54)55)52(27-11-15-48(16-12-27)23-41(2,3)4)40(56)51(34)28-9-10-32(45-20-28)38(53)49-17-13-29-30-6-5-14-44-36(30)50(33(29)22-49)21-26-8-7-25(19-43)18-31(26)42/h5-10,14,18,20,27H,11-13,15-17,21-23H2,1-4H3,(H,54,55)
InChIKeyRLDUKYZXCUAZRR-UHFFFAOYSA-N
MW756.84 g/mol
LogP5.27
Rot. Bonds7

About 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid

7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid (PubChem CID 171068362) has the molecular formula C41H41FN10O4 and a molecular weight of 756.84 g/mol. Its IUPAC name is 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid.

Molecular Properties

Compound Name7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid
PubChem CID171068362
Molecular FormulaC41H41FN10O4
Molecular Weight756.84 g/mol
Exact Mass756.33
IUPAC Name7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid
SMILESCc1nc(C(=O)O)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1
InChIInChI=1S/C41H41FN10O4/c1-24-34-37(47-35(46-24)39(54)55)52(27-11-15-48(16-12-27)23-41(2,3)4)40(56)51(34)28-9-10-32(45-20-28)38(53)49-17-13-29-30-6-5-14-44-36(30)50(33(29)22-49)21-26-8-7-25(19-43)18-31(26)42/h5-10,14,18,20,27H,11-13,15-17,21-23H2,1-4H3,(H,54,55)
InChIKeyRLDUKYZXCUAZRR-UHFFFAOYSA-N
XLogP5.27
TPSA168.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid?
The IUPAC name of 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid (CID 171068362) is 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid.
What is the SMILES notation for 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid?
The canonical SMILES for 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid is Cc1nc(C(=O)O)nc2c1n(-c1ccc(C(=O)N3CCc4c(n(Cc5ccc(C#N)cc5F)c5ncccc45)C3)nc1)c(=O)n2C1CCN(CC(C)(C)C)CC1.
What is the InChIKey of 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid?
The InChIKey is RLDUKYZXCUAZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FN10O4/c1-24-34-37(47-35(46-24)39(54)55)52(27-11-15-48(16-12-27)23-41(2,3)4)40(56)51(34)28-9-10-32(45-20-28)38(53)49-17-13-29-30-6-5-14-44-36(30)50(33(29)22-49)21-26-8-7-25(19-43)18-31(26)42/h5-10,14,18,20,27H,11-13,15-17,21-23H2,1-4H3,(H,54,55).
What are the key properties of 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid?
7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid has a molecular weight of 756.84 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[8-[(4-cyano-2-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-5-carbonyl]-3-pyridinyl]-9-[1-(2,2-dimethylpropyl)piperidin-4-yl]-6-methyl-8-oxopurine-2-carboxylic acid is sourced from PubChem (CID 171068362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).